Showing metabocard for 1,3-Octadiene (MMDBc0047635)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-19 15:35:13 UTC
Update Date2024-04-30 20:28:22 UTC
Metabolite IDMMDBc0047635
Metabolite Identification
Common Name1,3-Octadiene
Description1,3-Octadiene belongs to the class of organic compounds known as alkadienes. These are acyclic hydrocarbons that contain exactly two carbon-to-carbon double bonds. 1,3-Octadiene has been detected, but not quantified in, pulses. This could make 1,3-octadiene a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on 1,3-Octadiene.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007fecec012990>


  Mrv0541 02241218332D          

  8  7  0  0  0  0            999 V2000
   -1.7734   -1.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7734   -0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0308    0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3708   -0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3708    0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1133   -0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7734    0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7734    1.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
M  END
Download

3D MOL for #<Metabolite:0x00007fecec012990>

HMDB0040966
     RDKit          3D
1,3-Octadiene
 22 21  0  0  0  0  0  0  0  0999 V2000
    4.4657   -0.2739    0.0982 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3326    0.1625   -0.4227 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0336   -0.3083    0.0572 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9405    0.1731   -0.5122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3924   -0.2521   -0.0840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2618    0.8613    0.4227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6002    0.2491    0.8225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2586   -0.4216   -0.3728 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4208    0.0728   -0.2552 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4602   -0.9970    0.8999 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3994    0.8855   -1.2222 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9964   -1.0371    0.8643 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9862    0.9035   -1.3207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2950   -1.0015    0.7130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9100   -0.6789   -0.9897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8519    1.3455    1.3222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3915    1.5901   -0.4130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3728   -0.5059    1.5950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3001    0.9857    1.2231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2900    0.2585   -1.2396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7843   -1.4000   -0.5948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3266   -0.6115   -0.0686 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  1  9  1  0
  1 10  1  0
  2 11  1  0
  3 12  1  0
  4 13  1  0
  5 14  1  0
  5 15  1  0
  6 16  1  0
  6 17  1  0
  7 18  1  0
  7 19  1  0
  8 20  1  0
  8 21  1  0
  8 22  1  0
M  END
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3D SDF for #<Metabolite:0x00007fecec012990>


  Mrv0541 02241218332D          

  8  7  0  0  0  0            999 V2000
   -1.7734   -1.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7734   -0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0308    0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3708   -0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3708    0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1133   -0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7734    0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7734    1.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0047635

> <DATABASE_NAME>
MIME

> <SMILES>
CCCC\C=C\C=C

> <INCHI_IDENTIFIER>
InChI=1S/C8H14/c1-3-5-7-8-6-4-2/h3,5,7H,1,4,6,8H2,2H3/b7-5+

> <INCHI_KEY>
QTYUSOHYEPOHLV-FNORWQNLSA-N

> <FORMULA>
C8H14

> <MOLECULAR_WEIGHT>
110.1968

> <EXACT_MASS>
110.109550448

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
14.999435107931546

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3E)-octa-1,3-diene

> <ALOGPS_LOGP>
4.19

> <JCHEM_LOGP>
3.3543655796666663

> <ALOGPS_LOGS>
-3.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
39.7709

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.69e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3E)-octa-1,3-diene

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for #<Metabolite:0x00007fecec012990>

HMDB0040966
     RDKit          3D
1,3-Octadiene
 22 21  0  0  0  0  0  0  0  0999 V2000
    4.4657   -0.2739    0.0982 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3326    0.1625   -0.4227 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0336   -0.3083    0.0572 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9405    0.1731   -0.5122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3924   -0.2521   -0.0840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2618    0.8613    0.4227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6002    0.2491    0.8225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2586   -0.4216   -0.3728 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4208    0.0728   -0.2552 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4602   -0.9970    0.8999 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3994    0.8855   -1.2222 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9964   -1.0371    0.8643 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9862    0.9035   -1.3207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2950   -1.0015    0.7130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9100   -0.6789   -0.9897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8519    1.3455    1.3222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3915    1.5901   -0.4130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3728   -0.5059    1.5950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3001    0.9857    1.2231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2900    0.2585   -1.2396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7843   -1.4000   -0.5948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3266   -0.6115   -0.0686 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  1  9  1  0
  1 10  1  0
  2 11  1  0
  3 12  1  0
  4 13  1  0
  5 14  1  0
  5 15  1  0
  6 16  1  0
  6 17  1  0
  7 18  1  0
  7 19  1  0
  8 20  1  0
  8 21  1  0
  8 22  1  0
M  END
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PDB for #<Metabolite:0x00007fecec012990>

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -3.310  -1.924   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.310  -0.384   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.924   0.384   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.692  -0.384   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.692   0.384   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.078  -0.384   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.310   0.384   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.310   1.924   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7                                                            
MASTER        0    0    0    0    0    0    0    0    8    0   14    0
END
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3D PDB for #<Metabolite:0x00007fecec012990>

COMPND    HMDB0040966
HETATM    1  C1  UNL     1       4.466  -0.274   0.098  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.333   0.163  -0.423  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.034  -0.308   0.057  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.941   0.173  -0.512  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.392  -0.252  -0.084  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.262   0.861   0.423  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.600   0.249   0.822  1.00  0.00           C  
HETATM    8  C8  UNL     1      -3.259  -0.422  -0.373  1.00  0.00           C  
HETATM    9  H1  UNL     1       5.421   0.073  -0.255  1.00  0.00           H  
HETATM   10  H2  UNL     1       4.460  -0.997   0.900  1.00  0.00           H  
HETATM   11  H3  UNL     1       3.399   0.885  -1.222  1.00  0.00           H  
HETATM   12  H4  UNL     1       1.996  -1.037   0.864  1.00  0.00           H  
HETATM   13  H5  UNL     1       0.986   0.903  -1.321  1.00  0.00           H  
HETATM   14  H6  UNL     1      -0.295  -1.001   0.713  1.00  0.00           H  
HETATM   15  H7  UNL     1      -0.910  -0.679  -0.990  1.00  0.00           H  
HETATM   16  H8  UNL     1      -0.852   1.345   1.322  1.00  0.00           H  
HETATM   17  H9  UNL     1      -1.391   1.590  -0.413  1.00  0.00           H  
HETATM   18  H10 UNL     1      -2.373  -0.506   1.595  1.00  0.00           H  
HETATM   19  H11 UNL     1      -3.300   0.986   1.223  1.00  0.00           H  
HETATM   20  H12 UNL     1      -3.290   0.259  -1.240  1.00  0.00           H  
HETATM   21  H13 UNL     1      -2.784  -1.400  -0.595  1.00  0.00           H  
HETATM   22  H14 UNL     1      -4.327  -0.611  -0.069  1.00  0.00           H  
CONECT    1    2    2    9   10
CONECT    2    3   11
CONECT    3    4    4   12
CONECT    4    5   13
CONECT    5    6   14   15
CONECT    6    7   16   17
CONECT    7    8   18   19
CONECT    8   20   21   22
END
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SMILES for #<Metabolite:0x00007fecec012990>

CCCC\C=C\C=C
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INCHI for #<Metabolite:0x00007fecec012990>

InChI=1S/C8H14/c1-3-5-7-8-6-4-2/h3,5,7H,1,4,6,8H2,2H3/b7-5+
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Synonyms
ValueSource
(3E)-1,3-OctadieneHMDB
(e)-1,3-OctadieneHMDB
1,3-Octadiene, eHMDB
1,3-Octadiene, transHMDB
OctadieneHMDB
Molecular FormulaC8H14
Average Mass110.1968
Monoisotopic Mass110.109550448
IUPAC Name(3E)-octa-1,3-diene
Traditional Name(3E)-octa-1,3-diene
CAS Registry NumberNot Available
SMILES
CCCC\C=C\C=C
InChI Identifier
InChI=1S/C8H14/c1-3-5-7-8-6-4-2/h3,5,7H,1,4,6,8H2,2H3/b7-5+
InChI KeyQTYUSOHYEPOHLV-FNORWQNLSA-N